[(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate

C44H79O10P — CID 156971635

About [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate

[(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate (PubChem CID 156971635) has the molecular formula C44H79O10P and a molecular weight of 799.08 g/mol. Its IUPAC name is [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate
• PubChem CID: 156971635
• Molecular Formula: C44H79O10P
• Molecular Weight: 799.08 g/mol
• Exact Mass: 798.54
• IUPAC Name: [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C44H79O10P/c1-4-5-6-7-20-25-31-40(45)32-26-22-23-27-33-41(46)34-29-36-43(47)52-37-42(38-53-55(49,50)51)54-44(48)35-28-21-18-16-14-12-10-8-9-11-13-15-17-19-24-30-39(2)3/h20,22-23,25-27,32-33,39-42,45-46H,4-19,21,24,28-31,34-38H2,1-3H3,(H2,49,50,51)/b23-22+,25-20-,32-26+,33-27-/t40-,41-,42-/m1/s1
• InChIKey: OZYRAGCQRVBGLV-FUZOUYFASA-N
• XLogP: 10.93
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.08
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate (CID 156971635) is [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

The InChIKey is OZYRAGCQRVBGLV-FUZOUYFASA-N. The full InChI is InChI=1S/C44H79O10P/c1-4-5-6-7-20-25-31-40(45)32-26-22-23-27-33-41(46)34-29-36-43(47)52-37-42(38-53-55(49,50)51)54-44(48)35-28-21-18-16-14-12-10-8-9-11-13-15-17-19-24-30-39(2)3/h20,22-23,25-27,32-33,39-42,45-46H,4-19,21,24,28-31,34-38H2,1-3H3,(H2,49,50,51)/b23-22+,25-20-,32-26+,33-27-/t40-,41-,42-/m1/s1.

What are the key properties of [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

[(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate has a molecular weight of 799.08 g/mol, XLogP of 10.93, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 156971635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).